2-(4-bromo-2-methylphenyl)-3-oxobutanamide

C11H12BrNO2 — CID 88522041

IUPAC2-(4-bromo-2-methylphenyl)-3-oxobutanamide
SMILESCC(=O)C(C(N)=O)c1ccc(Br)cc1C
InChIInChI=1S/C11H12BrNO2/c1-6-5-8(12)3-4-9(6)10(7(2)14)11(13)15/h3-5,10H,1-2H3,(H2,13,15)
InChIKeyYDWAFSFBXRHAJX-UHFFFAOYSA-N
MW270.13 g/mol
LogP1.92
Rot. Bonds3

About 2-(4-bromo-2-methylphenyl)-3-oxobutanamide

2-(4-bromo-2-methylphenyl)-3-oxobutanamide (PubChem CID 88522041) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenyl)-3-oxobutanamide.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenyl)-3-oxobutanamide
PubChem CID88522041
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Name2-(4-bromo-2-methylphenyl)-3-oxobutanamide
SMILESCC(=O)C(C(N)=O)c1ccc(Br)cc1C
InChIInChI=1S/C11H12BrNO2/c1-6-5-8(12)3-4-9(6)10(7(2)14)11(13)15/h3-5,10H,1-2H3,(H2,13,15)
InChIKeyYDWAFSFBXRHAJX-UHFFFAOYSA-N
XLogP1.92
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-(4-bromo-2-methylphenyl)propanoic acid
CID 84805732
ethyl 3-amino-3-(4-bromo-2-methylphenyl)propanoate
CID 4311402
(1R)-1-(4-bromo-2-methylphenyl)-2-methylpropan-1-amine
CID 96662464
1-(4-bromo-2-methylphenyl)-2-methylpropan-1-amine
CID 82477672
2-amino-2-(4-bromo-2-methylphenyl)ethanol;hydrochloride
CID 138109643
N-[3-(4-bromo-2-methylphenyl)-2,3-dihydroxypropyl]acetamide
CID 170831127
(4-bromo-2-methylphenyl)-(2,4-dimethylphenyl)methanol
CID 61101101
N-[4-(4-bromo-2-methylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171884118
3-(4-bromophenyl)pentane-2,4-dione
CID 14816158
4-bromo-2-methylbenzenecarbothioic S-acid
CID 87286158
4-amino-4-(5-bromo-2-methylphenyl)butan-2-one
CID 116940603
(2S)-2-[(4-bromo-2-methylphenyl)methylamino]propanamide
CID 103992341

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenyl)-3-oxobutanamide?
The IUPAC name of 2-(4-bromo-2-methylphenyl)-3-oxobutanamide (CID 88522041) is 2-(4-bromo-2-methylphenyl)-3-oxobutanamide.
What is the SMILES notation for 2-(4-bromo-2-methylphenyl)-3-oxobutanamide?
The canonical SMILES for 2-(4-bromo-2-methylphenyl)-3-oxobutanamide is CC(=O)C(C(N)=O)c1ccc(Br)cc1C.
What is the InChIKey of 2-(4-bromo-2-methylphenyl)-3-oxobutanamide?
The InChIKey is YDWAFSFBXRHAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2/c1-6-5-8(12)3-4-9(6)10(7(2)14)11(13)15/h3-5,10H,1-2H3,(H2,13,15).
What are the key properties of 2-(4-bromo-2-methylphenyl)-3-oxobutanamide?
2-(4-bromo-2-methylphenyl)-3-oxobutanamide has a molecular weight of 270.13 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylphenyl)-3-oxobutanamide is sourced from PubChem (CID 88522041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).